REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gkp_1_A DATA FIRST_RESID 2 DATA SEQUENCE TFNQEQDYWA GYKANERALI IQTWSGFGRY APDHLYPPHI LPLDTDNETL DATA SEQUENCE GTTVLQALAN SRTFVYDSPE DQDFFDTEKI RQRYEDWVAK LCGNLGYKTR DATA SEQUENCE RALFKNXXSV DIWLHNGCLK ISPSRHVKLE AWDAIDADDV ILSLDNSPEE DATA SEQUENCE IGAGLKLALS RCR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.318 174.700 -0.637 0.000 1.109 2 T CA 0.000 61.853 62.100 -0.412 0.000 1.349 2 T CB 0.000 68.748 68.868 -0.199 0.000 0.612 3 F N 2.676 122.509 119.950 -0.196 0.000 2.482 3 F HA 0.546 5.073 4.527 0.000 0.000 0.331 3 F C 0.594 176.381 175.800 -0.021 0.000 1.115 3 F CA -1.153 56.676 58.000 -0.284 0.000 0.955 3 F CB 1.448 40.167 39.000 -0.469 0.000 1.136 3 F HN 0.333 nan 8.300 nan 0.000 0.452 4 N N 1.903 120.825 118.700 0.371 0.000 2.509 4 N HA 0.185 4.925 4.740 0.001 0.000 0.287 4 N C -0.337 175.273 175.510 0.167 0.000 1.121 4 N CA -0.623 52.563 53.050 0.226 0.000 0.977 4 N CB 0.977 39.590 38.487 0.210 0.000 1.167 4 N HN 0.523 nan 8.380 nan 0.000 0.476 5 Q N 1.177 121.016 119.800 0.064 0.000 2.364 5 Q HA 0.029 4.370 4.340 0.001 0.000 0.267 5 Q C 0.086 176.080 176.000 -0.010 0.000 0.999 5 Q CA 0.752 56.547 55.803 -0.014 0.000 0.886 5 Q CB 0.288 29.013 28.738 -0.022 0.000 1.243 5 Q HN 0.458 nan 8.270 nan 0.000 0.415 6 E N -0.044 120.091 120.200 -0.109 0.000 4.005 6 E HA -0.271 4.079 4.350 0.001 0.000 0.349 6 E C -0.595 176.074 176.600 0.115 0.000 0.635 6 E CA 1.239 57.637 56.400 -0.002 0.000 1.238 6 E CB -1.117 28.633 29.700 0.083 0.000 1.698 6 E HN 0.791 nan 8.360 nan 0.000 0.418 7 Q N 1.228 121.071 119.800 0.073 0.000 2.261 7 Q HA 0.183 4.523 4.340 0.001 0.000 0.252 7 Q C -0.614 175.408 176.000 0.037 0.000 0.915 7 Q CA -0.301 55.527 55.803 0.042 0.000 0.915 7 Q CB 0.773 29.476 28.738 -0.059 0.000 1.204 7 Q HN -0.069 nan 8.270 nan 0.000 0.421 8 D N 3.135 123.558 120.400 0.038 0.000 2.210 8 D HA 0.215 4.855 4.640 0.001 0.000 0.249 8 D C -1.129 175.007 176.300 -0.273 0.000 1.078 8 D CA 0.189 54.262 54.000 0.122 0.000 0.875 8 D CB 0.759 41.752 40.800 0.322 0.000 1.175 8 D HN 0.424 nan 8.370 nan 0.000 0.440 9 Y N 0.392 120.699 120.300 0.013 0.000 2.425 9 Y HA 0.431 4.981 4.550 0.000 0.000 0.344 9 Y C -0.491 175.336 175.900 -0.122 0.000 0.969 9 Y CA -1.021 57.082 58.100 0.005 0.000 1.052 9 Y CB 1.680 40.129 38.460 -0.018 0.000 1.215 9 Y HN 0.311 nan 8.280 nan 0.000 0.451 10 W N 1.466 122.764 121.300 -0.003 0.000 2.950 10 W HA 0.836 5.496 4.660 0.001 0.000 0.340 10 W C -0.767 175.702 176.519 -0.083 0.000 1.139 10 W CA -0.692 56.608 57.345 -0.076 0.000 1.188 10 W CB 2.146 31.549 29.460 -0.095 0.000 1.426 10 W HN 0.649 nan 8.180 nan 0.000 0.531 11 A N 0.808 123.550 122.820 -0.131 0.000 2.599 11 A HA 0.912 5.233 4.320 0.001 0.000 0.290 11 A C -0.936 176.201 177.584 -0.746 0.000 1.101 11 A CA -0.459 51.393 52.037 -0.309 0.000 0.674 11 A CB 1.121 20.056 19.000 -0.108 0.000 1.277 11 A HN 0.935 nan 8.150 nan 0.000 0.419 12 G N -1.159 107.372 108.800 -0.449 0.000 2.533 12 G HA2 0.599 4.559 3.960 0.001 0.000 0.304 12 G HA3 0.599 4.559 3.960 0.001 0.000 0.304 12 G C -1.894 173.066 174.900 0.099 0.000 1.263 12 G CA -0.416 44.559 45.100 -0.208 0.000 0.964 12 G HN 1.541 nan 8.290 nan 0.000 0.479 13 Y N 1.211 121.474 120.300 -0.062 0.000 2.373 13 Y HA 0.579 5.129 4.550 0.001 0.000 0.327 13 Y C -0.486 175.391 175.900 -0.039 0.000 1.036 13 Y CA -1.534 56.549 58.100 -0.028 0.000 1.265 13 Y CB 0.830 39.257 38.460 -0.055 0.000 1.108 13 Y HN 0.392 nan 8.280 nan 0.000 0.471 14 K N 3.838 124.266 120.400 0.046 0.000 2.156 14 K HA 0.967 5.288 4.320 0.001 0.000 0.250 14 K C -1.244 175.319 176.600 -0.062 0.000 0.955 14 K CA -1.056 55.160 56.287 -0.117 0.000 0.855 14 K CB 1.923 34.398 32.500 -0.042 0.000 1.101 14 K HN 0.656 nan 8.250 nan 0.000 0.434 15 A N 1.944 124.702 122.820 -0.103 0.000 2.488 15 A HA 0.400 4.720 4.320 0.001 0.000 0.295 15 A C -1.226 176.367 177.584 0.014 0.000 1.045 15 A CA -0.872 51.150 52.037 -0.025 0.000 0.703 15 A CB 0.756 19.711 19.000 -0.075 0.000 1.271 15 A HN 1.017 nan 8.150 nan 0.000 0.400 16 N N 0.638 119.372 118.700 0.057 0.000 3.379 16 N HA 0.379 5.119 4.740 0.001 0.000 0.350 16 N C 0.362 175.929 175.510 0.095 0.000 1.553 16 N CA -0.239 52.861 53.050 0.083 0.000 0.712 16 N CB 0.566 39.102 38.487 0.082 0.000 1.880 16 N HN 0.452 nan 8.380 nan 0.000 0.648 17 E N 0.290 120.561 120.200 0.118 0.000 2.516 17 E HA -0.071 4.279 4.350 0.001 0.000 0.199 17 E C 0.870 177.524 176.600 0.091 0.000 1.069 17 E CA 0.767 57.227 56.400 0.101 0.000 0.876 17 E CB -0.076 29.686 29.700 0.103 0.000 0.843 17 E HN 0.539 nan 8.360 nan 0.000 0.530 18 R N -0.089 120.479 120.500 0.113 0.000 2.316 18 R HA 0.444 4.784 4.340 0.001 0.000 0.201 18 R C 0.420 176.757 176.300 0.062 0.000 0.888 18 R CA 0.698 56.839 56.100 0.068 0.000 1.041 18 R CB 1.041 31.366 30.300 0.042 0.000 1.115 18 R HN 0.153 nan 8.270 nan 0.000 0.559 19 A N 0.670 123.539 122.820 0.082 0.000 2.608 19 A HA 0.507 4.827 4.320 0.001 0.000 0.292 19 A C -1.541 176.102 177.584 0.099 0.000 1.066 19 A CA -0.784 51.302 52.037 0.081 0.000 0.676 19 A CB 0.952 19.998 19.000 0.076 0.000 1.277 19 A HN 0.035 nan 8.150 nan 0.000 0.413 20 L N 0.778 122.074 121.223 0.121 0.000 2.334 20 L HA 0.654 4.994 4.340 0.001 0.000 0.277 20 L C -0.864 176.114 176.870 0.180 0.000 1.075 20 L CA -0.383 54.563 54.840 0.177 0.000 0.804 20 L CB 1.127 43.322 42.059 0.226 0.000 1.174 20 L HN 0.556 nan 8.230 nan 0.000 0.438 21 I N 3.949 124.649 120.570 0.217 0.000 2.476 21 I HA 0.337 4.507 4.170 0.001 0.000 0.281 21 I C -0.770 175.510 176.117 0.272 0.000 1.040 21 I CA -0.270 61.170 61.300 0.234 0.000 1.094 21 I CB 1.828 39.967 38.000 0.232 0.000 1.219 21 I HN 0.313 nan 8.210 nan 0.000 0.450 22 I N 5.077 125.798 120.570 0.252 0.000 2.377 22 I HA 0.493 4.664 4.170 0.001 0.000 0.293 22 I C -0.170 176.065 176.117 0.197 0.000 0.987 22 I CA -0.631 60.787 61.300 0.196 0.000 1.185 22 I CB 1.503 39.566 38.000 0.105 0.000 1.341 22 I HN 0.558 nan 8.210 nan 0.000 0.455 23 Q N 3.571 123.496 119.800 0.207 0.000 2.305 23 Q HA 0.430 4.770 4.340 0.001 0.000 0.271 23 Q C -0.985 175.179 176.000 0.273 0.000 1.046 23 Q CA -0.424 55.541 55.803 0.272 0.000 0.798 23 Q CB 1.782 30.755 28.738 0.390 0.000 1.286 23 Q HN 0.684 nan 8.270 nan 0.000 0.435 24 T N 3.565 118.247 114.554 0.213 0.000 2.916 24 T HA 0.245 4.596 4.350 0.001 0.000 0.303 24 T C -0.868 174.126 174.700 0.491 0.000 1.025 24 T CA 0.310 62.537 62.100 0.212 0.000 1.142 24 T CB 0.124 68.957 68.868 -0.058 0.000 0.947 24 T HN 0.356 nan 8.240 nan 0.000 0.544 25 W N 1.382 122.769 121.300 0.145 0.000 2.639 25 W HA 0.674 5.335 4.660 0.000 0.000 0.347 25 W C 0.343 176.992 176.519 0.216 0.000 1.067 25 W CA -0.803 56.659 57.345 0.195 0.000 1.218 25 W CB 1.149 30.760 29.460 0.251 0.000 1.393 25 W HN 0.540 nan 8.180 nan 0.000 0.557 26 S N -0.209 115.675 115.700 0.307 0.000 2.720 26 S HA 0.930 5.401 4.470 0.001 0.000 0.287 26 S C -0.209 174.090 174.600 -0.503 0.000 1.168 26 S CA -0.202 57.951 58.200 -0.079 0.000 0.832 26 S CB 2.215 65.147 63.200 -0.447 0.000 1.166 26 S HN 0.872 nan 8.310 nan 0.000 0.493 27 G N 0.147 108.335 108.800 -1.020 0.000 2.350 27 G HA2 0.395 4.355 3.960 0.001 0.000 0.276 27 G HA3 0.395 4.355 3.960 0.001 0.000 0.276 27 G C -2.435 172.118 174.900 -0.578 0.000 1.313 27 G CA -0.575 44.105 45.100 -0.701 0.000 0.903 27 G HN 0.949 nan 8.290 nan 0.000 0.490 28 F N 0.282 120.060 119.950 -0.287 0.000 2.605 28 F HA 0.568 5.095 4.527 0.000 0.000 0.320 28 F C 0.913 176.617 175.800 -0.161 0.000 1.159 28 F CA 1.158 59.049 58.000 -0.181 0.000 0.999 28 F CB 1.507 40.578 39.000 0.118 0.000 1.258 28 F HN 2.198 nan 8.300 nan 0.000 0.464 29 G N 5.281 113.473 108.800 -1.013 0.000 3.548 29 G HA2 -0.269 3.692 3.960 0.001 0.000 0.224 29 G HA3 -0.269 3.692 3.960 0.001 0.000 0.224 29 G C 0.223 174.944 174.900 -0.298 0.000 1.351 29 G CA 0.411 45.100 45.100 -0.685 0.000 0.905 29 G HN 0.771 nan 8.290 nan 0.000 0.561 30 R N -0.645 119.697 120.500 -0.262 0.000 2.807 30 R HA 0.696 5.037 4.340 0.001 0.000 0.276 30 R C -1.246 174.952 176.300 -0.170 0.000 0.979 30 R CA -0.719 55.297 56.100 -0.140 0.000 0.928 30 R CB 1.571 31.817 30.300 -0.091 0.000 1.191 30 R HN 0.306 nan 8.270 nan 0.000 0.471 31 Y N -0.280 119.831 120.300 -0.315 0.000 2.562 31 Y HA 0.779 5.330 4.550 0.000 0.000 0.343 31 Y C 0.018 175.819 175.900 -0.165 0.000 1.025 31 Y CA -0.772 57.199 58.100 -0.214 0.000 1.082 31 Y CB 2.527 40.648 38.460 -0.566 0.000 1.264 31 Y HN 0.699 nan 8.280 nan 0.000 0.478 32 A N 1.403 124.195 122.820 -0.047 0.000 2.610 32 A HA 0.678 4.998 4.320 0.001 0.000 0.291 32 A C -3.203 173.900 177.584 -0.800 0.000 1.086 32 A CA -1.976 49.644 52.037 -0.695 0.000 0.677 32 A CB 1.154 19.888 19.000 -0.444 0.000 1.278 32 A HN 0.383 nan 8.150 nan 0.000 0.414 33 P HA 0.113 nan 4.420 nan 0.000 0.264 33 P C -1.067 175.941 177.300 -0.487 0.000 1.183 33 P CA 0.695 63.245 63.100 -0.916 0.000 0.763 33 P CB 0.378 31.544 31.700 -0.890 0.000 0.807 34 D N 2.150 122.479 120.400 -0.119 0.000 2.472 34 D HA 0.067 4.707 4.640 0.001 0.000 0.234 34 D C 0.575 176.915 176.300 0.067 0.000 1.088 34 D CA -0.315 53.798 54.000 0.189 0.000 0.882 34 D CB 0.067 41.117 40.800 0.417 0.000 1.037 34 D HN 0.360 nan 8.370 nan 0.000 0.520 35 H N 3.034 122.203 119.070 0.164 0.000 2.563 35 H HA -0.035 4.522 4.556 0.001 0.000 0.272 35 H C 1.653 177.037 175.328 0.092 0.000 1.005 35 H CA 0.037 56.161 56.048 0.127 0.000 1.171 35 H CB 0.418 30.227 29.762 0.077 0.000 1.351 35 H HN 0.358 nan 8.280 nan 0.000 0.602 36 L N 0.279 121.557 121.223 0.090 0.000 2.131 36 L HA -0.133 4.207 4.340 0.001 0.000 0.210 36 L C -0.076 176.623 176.870 -0.285 0.000 1.092 36 L CA 1.375 56.120 54.840 -0.158 0.000 0.759 36 L CB -0.361 41.482 42.059 -0.359 0.000 0.903 36 L HN -0.015 nan 8.230 nan 0.000 0.435 37 Y N 0.677 121.087 120.300 0.183 0.000 2.417 37 Y HA 0.455 5.005 4.550 0.001 0.000 0.336 37 Y C -1.977 174.060 175.900 0.228 0.000 0.961 37 Y CA -3.484 54.724 58.100 0.180 0.000 1.215 37 Y CB -0.192 38.356 38.460 0.146 0.000 1.120 37 Y HN 0.031 nan 8.280 nan 0.000 0.499 38 P HA -0.050 nan 4.420 nan 0.000 0.266 38 P C -2.480 175.071 177.300 0.418 0.000 1.186 38 P CA -0.713 62.597 63.100 0.350 0.000 0.767 38 P CB 0.104 31.970 31.700 0.277 0.000 0.820 39 P HA 0.061 nan 4.420 nan 0.000 0.269 39 P C -0.582 176.978 177.300 0.434 0.000 1.209 39 P CA 0.484 63.837 63.100 0.422 0.000 0.776 39 P CB 0.347 32.304 31.700 0.429 0.000 0.876 40 H N 2.043 121.225 119.070 0.187 0.000 2.556 40 H HA 0.347 4.903 4.556 0.001 0.000 0.310 40 H C 0.086 175.485 175.328 0.118 0.000 1.057 40 H CA -0.687 55.440 56.048 0.131 0.000 1.264 40 H CB 0.614 30.440 29.762 0.108 0.000 1.404 40 H HN 0.260 nan 8.280 nan 0.000 0.462 41 I N 5.392 126.059 120.570 0.161 0.000 2.385 41 I HA 0.217 4.388 4.170 0.001 0.000 0.294 41 I C -0.308 175.859 176.117 0.084 0.000 0.988 41 I CA -0.255 61.115 61.300 0.116 0.000 1.265 41 I CB 1.122 39.165 38.000 0.072 0.000 1.388 41 I HN 0.334 nan 8.210 nan 0.000 0.480 42 L N 7.234 128.510 121.223 0.090 0.000 2.393 42 L HA 0.566 4.906 4.340 0.001 0.000 0.260 42 L C -2.444 174.463 176.870 0.062 0.000 1.002 42 L CA -1.956 52.925 54.840 0.068 0.000 0.818 42 L CB 2.640 44.743 42.059 0.075 0.000 1.369 42 L HN 0.327 nan 8.230 nan 0.000 0.412 43 P HA 0.113 nan 4.420 nan 0.000 0.272 43 P C 0.601 177.933 177.300 0.055 0.000 1.230 43 P CA -0.286 62.839 63.100 0.042 0.000 0.788 43 P CB 1.028 32.744 31.700 0.027 0.000 0.949 44 L N 0.757 122.013 121.223 0.055 0.000 2.201 44 L HA -0.120 4.220 4.340 0.001 0.000 0.212 44 L C 1.354 178.261 176.870 0.061 0.000 1.105 44 L CA 1.572 56.453 54.840 0.068 0.000 0.775 44 L CB -0.752 41.343 42.059 0.060 0.000 0.913 44 L HN 0.451 nan 8.230 nan 0.000 0.440 45 D N -1.016 119.411 120.400 0.044 0.000 2.587 45 D HA -0.002 4.638 4.640 0.001 0.000 0.233 45 D C 0.581 176.898 176.300 0.028 0.000 1.213 45 D CA -0.251 53.771 54.000 0.036 0.000 0.827 45 D CB -0.713 40.104 40.800 0.028 0.000 1.006 45 D HN 0.091 nan 8.370 nan 0.000 0.490 46 T N -0.486 114.087 114.554 0.031 0.000 2.946 46 T HA 0.002 4.352 4.350 0.001 0.000 0.312 46 T C 0.500 175.206 174.700 0.010 0.000 1.066 46 T CA -0.603 61.509 62.100 0.019 0.000 1.138 46 T CB 0.968 69.848 68.868 0.019 0.000 1.014 46 T HN 0.340 nan 8.240 nan 0.000 0.544 47 D N 2.578 122.979 120.400 0.003 0.000 2.382 47 D HA -0.020 4.620 4.640 0.001 0.000 0.240 47 D C 0.649 176.940 176.300 -0.015 0.000 1.146 47 D CA -0.677 53.321 54.000 -0.003 0.000 0.897 47 D CB 0.633 41.430 40.800 -0.004 0.000 1.197 47 D HN 0.427 nan 8.370 nan 0.000 0.432 48 N N 1.051 119.740 118.700 -0.018 0.000 2.149 48 N HA -0.214 4.526 4.740 0.001 0.000 0.188 48 N C 1.499 176.984 175.510 -0.041 0.000 1.019 48 N CA 1.281 54.312 53.050 -0.033 0.000 0.857 48 N CB -0.467 38.004 38.487 -0.028 0.000 0.997 48 N HN 0.652 nan 8.380 nan 0.000 0.426 49 E N 0.455 120.637 120.200 -0.030 0.000 2.070 49 E HA -0.134 4.217 4.350 0.001 0.000 0.197 49 E C 1.565 178.148 176.600 -0.030 0.000 1.004 49 E CA 1.898 58.280 56.400 -0.029 0.000 0.805 49 E CB -0.539 29.149 29.700 -0.020 0.000 0.744 49 E HN 0.278 nan 8.360 nan 0.000 0.451 50 T N 0.701 115.242 114.554 -0.023 0.000 2.812 50 T HA -0.083 4.268 4.350 0.001 0.000 0.264 50 T C 1.652 176.334 174.700 -0.029 0.000 1.042 50 T CA 1.056 63.147 62.100 -0.015 0.000 1.140 50 T CB -0.344 68.522 68.868 -0.004 0.000 0.870 50 T HN 0.137 nan 8.240 nan 0.000 0.445 51 L N 1.644 122.836 121.223 -0.053 0.000 2.027 51 L HA 0.159 4.500 4.340 0.001 0.000 0.206 51 L C 2.544 179.336 176.870 -0.131 0.000 1.074 51 L CA 2.014 56.792 54.840 -0.104 0.000 0.745 51 L CB -1.300 40.676 42.059 -0.139 0.000 0.898 51 L HN 0.270 nan 8.230 nan 0.000 0.433 52 G N -1.757 106.978 108.800 -0.108 0.000 2.446 52 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 52 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 52 G C 1.446 176.300 174.900 -0.078 0.000 1.168 52 G CA 1.256 46.292 45.100 -0.105 0.000 0.771 52 G HN 0.432 nan 8.290 nan 0.000 0.551 53 T N 0.952 115.476 114.554 -0.050 0.000 2.746 53 T HA -0.120 4.231 4.350 0.001 0.000 0.267 53 T C 2.639 177.328 174.700 -0.018 0.000 1.039 53 T CA 1.821 63.905 62.100 -0.027 0.000 1.142 53 T CB -0.495 68.365 68.868 -0.013 0.000 0.866 53 T HN 0.314 nan 8.240 nan 0.000 0.444 54 T N 1.654 116.200 114.554 -0.014 0.000 2.777 54 T HA -0.048 4.302 4.350 0.001 0.000 0.266 54 T C 2.168 176.841 174.700 -0.045 0.000 1.040 54 T CA 0.801 62.909 62.100 0.014 0.000 1.141 54 T CB -0.451 68.450 68.868 0.056 0.000 0.868 54 T HN 0.156 nan 8.240 nan 0.000 0.444 55 V N 1.421 121.284 119.914 -0.086 0.000 2.427 55 V HA -0.066 4.055 4.120 0.001 0.000 0.248 55 V C 2.454 178.501 176.094 -0.078 0.000 1.051 55 V CA 1.272 63.506 62.300 -0.109 0.000 1.048 55 V CB -0.643 31.076 31.823 -0.173 0.000 0.666 55 V HN 0.427 nan 8.190 nan 0.000 0.456 56 L N -0.307 120.883 121.223 -0.055 0.000 2.079 56 L HA -0.242 4.098 4.340 0.001 0.000 0.210 56 L C 2.626 179.526 176.870 0.049 0.000 1.081 56 L CA 1.734 56.585 54.840 0.019 0.000 0.752 56 L CB -0.539 41.541 42.059 0.035 0.000 0.896 56 L HN 0.356 nan 8.230 nan 0.000 0.433 57 Q N 0.126 119.919 119.800 -0.012 0.000 2.119 57 Q HA -0.124 4.216 4.340 0.001 0.000 0.201 57 Q C 2.172 178.125 176.000 -0.078 0.000 0.972 57 Q CA 1.797 57.576 55.803 -0.040 0.000 0.847 57 Q CB -0.186 28.539 28.738 -0.021 0.000 0.903 57 Q HN 0.423 nan 8.270 nan 0.000 0.433 58 A N 0.139 122.899 122.820 -0.101 0.000 1.902 58 A HA -0.129 4.191 4.320 0.001 0.000 0.217 58 A C 2.094 179.649 177.584 -0.048 0.000 1.181 58 A CA 1.410 53.374 52.037 -0.122 0.000 0.623 58 A CB -0.772 18.167 19.000 -0.102 0.000 0.818 58 A HN 0.450 nan 8.150 nan 0.000 0.443 59 L N -0.756 120.477 121.223 0.015 0.000 2.083 59 L HA -0.190 4.150 4.340 0.001 0.000 0.209 59 L C 3.040 180.059 176.870 0.249 0.000 1.083 59 L CA 1.023 55.931 54.840 0.114 0.000 0.752 59 L CB -0.474 41.591 42.059 0.011 0.000 0.899 59 L HN 0.429 nan 8.230 nan 0.000 0.433 60 A N -0.178 122.737 122.820 0.157 0.000 2.019 60 A HA -0.174 4.146 4.320 0.001 0.000 0.219 60 A C 1.867 179.449 177.584 -0.004 0.000 1.164 60 A CA 1.618 53.625 52.037 -0.050 0.000 0.644 60 A CB -0.434 18.386 19.000 -0.301 0.000 0.805 60 A HN 0.436 nan 8.150 nan 0.000 0.449 61 N N 0.018 118.666 118.700 -0.087 0.000 2.398 61 N HA 0.015 4.755 4.740 0.001 0.000 0.188 61 N C 0.444 175.829 175.510 -0.209 0.000 1.122 61 N CA 0.424 53.314 53.050 -0.266 0.000 0.866 61 N CB -0.093 37.951 38.487 -0.740 0.000 0.970 61 N HN 0.320 nan 8.380 nan 0.000 0.462 62 S N 1.112 116.846 115.700 0.057 0.000 2.515 62 S HA 0.108 4.578 4.470 0.001 0.000 0.285 62 S C 0.289 174.959 174.600 0.117 0.000 1.265 62 S CA -0.293 58.000 58.200 0.156 0.000 1.079 62 S CB 0.296 63.685 63.200 0.316 0.000 0.877 62 S HN 0.120 nan 8.310 nan 0.000 0.493 63 R N 3.292 123.801 120.500 0.014 0.000 2.368 63 R HA 0.376 4.717 4.340 0.001 0.000 0.302 63 R C -0.474 175.585 176.300 -0.403 0.000 1.002 63 R CA -0.495 55.504 56.100 -0.168 0.000 0.929 63 R CB 1.479 31.658 30.300 -0.201 0.000 1.073 63 R HN 0.491 nan 8.270 nan 0.000 0.464 64 T N 4.174 118.558 114.554 -0.284 0.000 2.772 64 T HA 0.373 4.723 4.350 0.001 0.000 0.288 64 T C -0.474 174.093 174.700 -0.222 0.000 0.994 64 T CA -0.461 61.502 62.100 -0.228 0.000 0.951 64 T CB 0.257 69.165 68.868 0.066 0.000 0.933 64 T HN 0.183 nan 8.240 nan 0.000 0.447 65 F N 1.532 121.551 119.950 0.116 0.000 2.380 65 F HA 0.433 4.960 4.527 0.001 0.000 0.325 65 F C 0.695 176.505 175.800 0.017 0.000 1.136 65 F CA -1.345 56.692 58.000 0.061 0.000 1.171 65 F CB 0.275 39.297 39.000 0.037 0.000 1.230 65 F HN 0.137 nan 8.300 nan 0.000 0.554 66 V N 2.344 122.332 119.914 0.123 0.000 2.488 66 V HA -0.022 4.099 4.120 0.001 0.000 0.277 66 V C -0.344 175.609 176.094 -0.234 0.000 1.046 66 V CA -0.729 61.505 62.300 -0.110 0.000 0.986 66 V CB 0.223 32.024 31.823 -0.037 0.000 0.989 66 V HN 0.570 nan 8.190 nan 0.000 0.475 67 Y N 5.276 125.118 120.300 -0.764 0.000 2.810 67 Y HA -0.014 4.536 4.550 0.001 0.000 0.332 67 Y C 1.173 176.923 175.900 -0.251 0.000 1.243 67 Y CA 1.108 58.844 58.100 -0.606 0.000 1.537 67 Y CB -0.072 37.944 38.460 -0.739 0.000 1.265 67 Y HN 0.904 nan 8.280 nan 0.000 0.572 68 D N 1.572 121.497 120.400 -0.791 0.000 3.046 68 D HA -0.228 4.412 4.640 0.001 0.000 0.210 68 D C 0.122 176.264 176.300 -0.263 0.000 1.124 68 D CA 1.310 54.982 54.000 -0.546 0.000 0.986 68 D CB -1.361 39.148 40.800 -0.486 0.000 1.118 68 D HN 0.599 nan 8.370 nan 0.000 0.416 69 S N -0.863 114.720 115.700 -0.196 0.000 2.589 69 S HA 0.359 4.829 4.470 0.001 0.000 0.265 69 S C -1.143 173.372 174.600 -0.142 0.000 1.342 69 S CA -0.587 57.540 58.200 -0.123 0.000 1.005 69 S CB 1.531 64.692 63.200 -0.065 0.000 0.909 69 S HN -0.117 nan 8.310 nan 0.000 0.555 70 P HA -0.125 nan 4.420 nan 0.000 0.216 70 P C 1.001 178.203 177.300 -0.165 0.000 1.150 70 P CA 1.418 64.451 63.100 -0.112 0.000 0.843 70 P CB -0.075 31.581 31.700 -0.074 0.000 0.787 71 E N -0.161 119.913 120.200 -0.210 0.000 2.085 71 E HA -0.198 4.152 4.350 0.001 0.000 0.194 71 E C 1.913 178.065 176.600 -0.746 0.000 0.994 71 E CA 1.544 57.687 56.400 -0.428 0.000 0.801 71 E CB -1.002 28.472 29.700 -0.376 0.000 0.743 71 E HN 0.306 nan 8.360 nan 0.000 0.453 72 D N 0.094 120.166 120.400 -0.546 0.000 2.097 72 D HA -0.172 4.468 4.640 0.001 0.000 0.195 72 D C 1.842 178.121 176.300 -0.035 0.000 0.989 72 D CA 1.270 55.113 54.000 -0.263 0.000 0.827 72 D CB 0.066 40.828 40.800 -0.062 0.000 0.966 72 D HN 0.150 nan 8.370 nan 0.000 0.456 73 Q N 0.016 119.746 119.800 -0.117 0.000 2.096 73 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 73 Q C 1.905 177.883 176.000 -0.037 0.000 0.982 73 Q CA 1.411 57.174 55.803 -0.066 0.000 0.850 73 Q CB -0.179 28.496 28.738 -0.105 0.000 0.901 73 Q HN 0.465 nan 8.270 nan 0.000 0.422 74 D N -0.011 120.334 120.400 -0.091 0.000 2.117 74 D HA -0.176 4.464 4.640 0.001 0.000 0.197 74 D C 1.660 177.910 176.300 -0.084 0.000 0.987 74 D CA 0.873 54.822 54.000 -0.084 0.000 0.829 74 D CB -0.003 40.739 40.800 -0.097 0.000 0.961 74 D HN 0.150 nan 8.370 nan 0.000 0.460 75 F N -0.011 119.757 119.950 -0.302 0.000 2.216 75 F HA -0.109 4.418 4.527 0.001 0.000 0.300 75 F C 1.527 177.059 175.800 -0.448 0.000 1.085 75 F CA 1.171 58.933 58.000 -0.396 0.000 1.326 75 F CB -0.195 38.477 39.000 -0.547 0.000 1.027 75 F HN -0.102 nan 8.300 nan 0.000 0.497 76 F N -0.381 119.548 119.950 -0.035 0.000 2.695 76 F HA 0.154 4.681 4.527 0.000 0.000 0.303 76 F C 0.437 176.176 175.800 -0.101 0.000 1.091 76 F CA -0.515 57.439 58.000 -0.077 0.000 1.300 76 F CB -0.527 38.490 39.000 0.028 0.000 1.071 76 F HN -0.237 nan 8.300 nan 0.000 0.578 77 D N 0.002 120.402 120.400 0.001 0.000 2.450 77 D HA -0.004 4.637 4.640 0.001 0.000 0.247 77 D C 1.357 177.628 176.300 -0.048 0.000 1.162 77 D CA 0.583 54.570 54.000 -0.021 0.000 0.879 77 D CB 1.140 41.915 40.800 -0.041 0.000 1.163 77 D HN 0.006 nan 8.370 nan 0.000 0.472 78 T N 2.687 117.223 114.554 -0.029 0.000 2.684 78 T HA -0.232 4.119 4.350 0.001 0.000 0.267 78 T C 1.516 176.189 174.700 -0.045 0.000 1.036 78 T CA 1.662 63.738 62.100 -0.039 0.000 1.148 78 T CB -0.235 68.618 68.868 -0.026 0.000 0.863 78 T HN 0.572 nan 8.240 nan 0.000 0.436 79 E N 1.160 121.340 120.200 -0.034 0.000 2.107 79 E HA -0.070 4.281 4.350 0.001 0.000 0.191 79 E C 2.153 178.737 176.600 -0.027 0.000 0.982 79 E CA 1.139 57.525 56.400 -0.024 0.000 0.809 79 E CB -0.108 29.581 29.700 -0.018 0.000 0.756 79 E HN 0.195 nan 8.360 nan 0.000 0.459 80 K N 0.341 120.715 120.400 -0.044 0.000 2.057 80 K HA -0.103 4.218 4.320 0.001 0.000 0.207 80 K C 2.309 178.869 176.600 -0.067 0.000 1.049 80 K CA 1.384 57.639 56.287 -0.052 0.000 0.931 80 K CB -0.440 32.018 32.500 -0.071 0.000 0.714 80 K HN 0.299 nan 8.250 nan 0.000 0.440 81 I N 0.796 121.298 120.570 -0.113 0.000 2.163 81 I HA -0.311 3.859 4.170 0.001 0.000 0.243 81 I C 2.852 178.959 176.117 -0.017 0.000 1.085 81 I CA 1.250 62.470 61.300 -0.132 0.000 1.347 81 I CB -0.267 37.615 38.000 -0.196 0.000 1.044 81 I HN 0.194 nan 8.210 nan 0.000 0.408 82 R N 0.770 121.265 120.500 -0.007 0.000 2.073 82 R HA -0.219 4.121 4.340 0.001 0.000 0.234 82 R C 2.299 178.658 176.300 0.098 0.000 1.134 82 R CA 1.784 57.917 56.100 0.055 0.000 0.952 82 R CB -0.175 30.138 30.300 0.023 0.000 0.850 82 R HN 0.449 nan 8.270 nan 0.000 0.433 83 Q N -0.286 119.543 119.800 0.048 0.000 2.050 83 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 83 Q C 2.267 178.295 176.000 0.047 0.000 0.980 83 Q CA 1.763 57.591 55.803 0.042 0.000 0.840 83 Q CB -0.037 28.711 28.738 0.018 0.000 0.898 83 Q HN 0.323 nan 8.270 nan 0.000 0.424 84 R N -0.715 119.813 120.500 0.046 0.000 2.115 84 R HA -0.157 4.184 4.340 0.001 0.000 0.230 84 R C 2.059 178.346 176.300 -0.021 0.000 1.111 84 R CA 1.254 57.375 56.100 0.034 0.000 0.976 84 R CB -0.262 30.093 30.300 0.092 0.000 0.870 84 R HN 0.298 nan 8.270 nan 0.000 0.445 85 Y N 1.885 122.162 120.300 -0.039 0.000 2.163 85 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 85 Y C 2.083 178.067 175.900 0.139 0.000 1.136 85 Y CA 1.434 59.546 58.100 0.019 0.000 1.147 85 Y CB 0.088 38.574 38.460 0.043 0.000 0.987 85 Y HN -0.080 nan 8.280 nan 0.000 0.509 86 E N 0.227 120.468 120.200 0.069 0.000 2.110 86 E HA -0.231 4.119 4.350 0.001 0.000 0.193 86 E C 1.815 178.390 176.600 -0.043 0.000 0.988 86 E CA 1.515 57.916 56.400 0.001 0.000 0.804 86 E CB -0.550 29.194 29.700 0.073 0.000 0.745 86 E HN 0.667 nan 8.360 nan 0.000 0.458 87 D N -0.256 120.130 120.400 -0.024 0.000 2.104 87 D HA -0.199 4.442 4.640 0.001 0.000 0.194 87 D C 1.835 178.107 176.300 -0.047 0.000 0.994 87 D CA 1.490 55.473 54.000 -0.029 0.000 0.830 87 D CB -0.267 40.527 40.800 -0.010 0.000 0.959 87 D HN 0.235 nan 8.370 nan 0.000 0.452 88 W N 0.362 121.474 121.300 -0.313 0.000 2.358 88 W HA -0.163 4.498 4.660 0.001 0.000 0.303 88 W C 2.013 178.388 176.519 -0.241 0.000 1.208 88 W CA 1.521 58.666 57.345 -0.333 0.000 1.274 88 W CB -0.486 28.602 29.460 -0.619 0.000 1.138 88 W HN -0.103 nan 8.180 nan 0.000 0.515 89 V N 1.530 121.277 119.914 -0.277 0.000 2.295 89 V HA -0.297 3.823 4.120 0.001 0.000 0.246 89 V C 2.570 178.471 176.094 -0.321 0.000 1.049 89 V CA 2.315 64.362 62.300 -0.422 0.000 1.024 89 V CB -1.792 29.926 31.823 -0.176 0.000 0.648 89 V HN 0.340 nan 8.190 nan 0.000 0.447 90 A N -0.458 122.252 122.820 -0.183 0.000 1.902 90 A HA -0.277 4.044 4.320 0.001 0.000 0.217 90 A C 2.362 179.861 177.584 -0.142 0.000 1.181 90 A CA 2.254 54.217 52.037 -0.123 0.000 0.623 90 A CB -0.495 18.465 19.000 -0.068 0.000 0.818 90 A HN 0.508 nan 8.150 nan 0.000 0.443 91 K N -0.536 119.766 120.400 -0.162 0.000 2.057 91 K HA -0.003 4.318 4.320 0.001 0.000 0.206 91 K C 1.939 178.427 176.600 -0.186 0.000 1.050 91 K CA 1.067 57.273 56.287 -0.135 0.000 0.935 91 K CB -0.254 32.191 32.500 -0.093 0.000 0.715 91 K HN 0.484 nan 8.250 nan 0.000 0.439 92 L N 0.496 121.509 121.223 -0.350 0.000 2.046 92 L HA -0.261 4.079 4.340 0.001 0.000 0.208 92 L C 2.599 179.344 176.870 -0.208 0.000 1.077 92 L CA 1.069 55.686 54.840 -0.372 0.000 0.747 92 L CB -0.351 41.270 42.059 -0.731 0.000 0.896 92 L HN 0.409 nan 8.230 nan 0.000 0.432 93 C N -0.286 118.894 119.300 -0.200 0.000 2.413 93 C HA -0.136 4.324 4.460 0.001 0.000 0.276 93 C C 2.859 177.841 174.990 -0.013 0.000 1.236 93 C CA 0.963 59.957 59.018 -0.039 0.000 1.735 93 C CB -1.510 26.197 27.740 -0.055 0.000 2.031 93 C HN 0.715 nan 8.230 nan 0.000 0.474 94 G N 0.297 109.064 108.800 -0.055 0.000 2.418 94 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 94 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 94 G C 1.361 176.232 174.900 -0.048 0.000 1.158 94 G CA 0.967 46.040 45.100 -0.046 0.000 0.771 94 G HN 0.730 nan 8.290 nan 0.000 0.545 95 N N -0.409 118.259 118.700 -0.054 0.000 2.512 95 N HA 0.123 4.863 4.740 0.001 0.000 0.183 95 N C 1.397 176.880 175.510 -0.046 0.000 1.073 95 N CA 0.158 53.181 53.050 -0.044 0.000 0.911 95 N CB 0.054 38.518 38.487 -0.039 0.000 0.964 95 N HN 0.256 nan 8.380 nan 0.000 0.447 96 L N -1.409 119.786 121.223 -0.047 0.000 3.016 96 L HA 0.339 4.680 4.340 0.001 0.000 0.267 96 L C 0.837 177.540 176.870 -0.278 0.000 1.182 96 L CA -0.199 54.587 54.840 -0.089 0.000 0.997 96 L CB 0.770 42.864 42.059 0.058 0.000 1.354 96 L HN 0.100 nan 8.230 nan 0.000 0.569 97 G N -0.385 108.294 108.800 -0.202 0.000 2.136 97 G HA2 -0.307 3.654 3.960 0.001 0.000 0.242 97 G HA3 -0.307 3.654 3.960 0.001 0.000 0.242 97 G C -0.265 174.457 174.900 -0.297 0.000 0.989 97 G CA -0.269 44.684 45.100 -0.244 0.000 0.682 97 G HN 0.231 nan 8.290 nan 0.000 0.522 98 Y N -0.263 119.994 120.300 -0.071 0.000 2.334 98 Y HA 0.610 5.160 4.550 0.001 0.000 0.328 98 Y C 1.373 177.238 175.900 -0.057 0.000 1.130 98 Y CA -0.853 57.208 58.100 -0.066 0.000 1.163 98 Y CB 1.334 39.736 38.460 -0.097 0.000 1.207 98 Y HN -0.109 nan 8.280 nan 0.000 0.471 99 K N 0.575 121.056 120.400 0.134 0.000 2.354 99 K HA 0.122 4.442 4.320 0.001 0.000 0.194 99 K C 0.112 176.749 176.600 0.063 0.000 1.038 99 K CA 0.380 56.708 56.287 0.068 0.000 1.052 99 K CB 0.369 32.894 32.500 0.043 0.000 0.861 99 K HN 0.769 nan 8.250 nan 0.000 0.535 100 T N -1.726 112.877 114.554 0.081 0.000 2.893 100 T HA 0.347 4.697 4.350 0.001 0.000 0.293 100 T C 0.950 175.657 174.700 0.012 0.000 1.027 100 T CA -0.984 61.146 62.100 0.050 0.000 0.988 100 T CB 2.525 71.426 68.868 0.055 0.000 1.043 100 T HN 0.111 nan 8.240 nan 0.000 0.461 101 R N 2.194 122.715 120.500 0.034 0.000 2.152 101 R HA -0.070 4.270 4.340 0.001 0.000 0.232 101 R C 2.138 178.524 176.300 0.143 0.000 1.117 101 R CA 0.818 56.964 56.100 0.077 0.000 0.981 101 R CB -0.397 30.046 30.300 0.238 0.000 0.870 101 R HN 0.711 nan 8.270 nan 0.000 0.451 102 R N 1.157 121.721 120.500 0.107 0.000 2.091 102 R HA -0.129 4.211 4.340 0.001 0.000 0.238 102 R C 2.149 178.480 176.300 0.051 0.000 1.136 102 R CA 1.780 57.943 56.100 0.104 0.000 0.959 102 R CB -0.352 29.989 30.300 0.068 0.000 0.856 102 R HN 0.363 nan 8.270 nan 0.000 0.437 103 A N 1.263 124.074 122.820 -0.015 0.000 1.897 103 A HA -0.123 4.197 4.320 0.001 0.000 0.215 103 A C 2.075 179.379 177.584 -0.467 0.000 1.181 103 A CA 1.077 53.078 52.037 -0.058 0.000 0.620 103 A CB -0.565 18.523 19.000 0.147 0.000 0.821 103 A HN 0.404 nan 8.150 nan 0.000 0.443 104 L N -1.476 119.235 121.223 -0.853 0.000 2.043 104 L HA -0.115 4.225 4.340 0.001 0.000 0.212 104 L C 1.923 178.377 176.870 -0.693 0.000 1.075 104 L CA 2.148 56.179 54.840 -1.348 0.000 0.752 104 L CB -0.649 40.751 42.059 -1.098 0.000 0.891 104 L HN 0.329 nan 8.230 nan 0.000 0.432 105 F N -0.597 119.262 119.950 -0.152 0.000 2.698 105 F HA 0.094 4.621 4.527 0.000 0.000 0.295 105 F C 2.290 178.201 175.800 0.185 0.000 1.124 105 F CA 0.683 58.730 58.000 0.080 0.000 1.426 105 F CB -0.527 38.567 39.000 0.157 0.000 1.120 105 F HN 0.064 nan 8.300 nan 0.000 0.583 106 K N 0.543 121.084 120.400 0.236 0.000 2.071 106 K HA -0.212 4.109 4.320 0.001 0.000 0.217 106 K C 0.469 177.247 176.600 0.297 0.000 1.054 106 K CA 1.708 58.124 56.287 0.216 0.000 0.937 106 K CB -0.067 32.504 32.500 0.118 0.000 0.719 106 K HN 0.195 nan 8.250 nan 0.000 0.454 111 V N 4.277 124.044 119.914 -0.245 0.000 2.604 111 V HA 0.632 4.752 4.120 0.001 0.000 0.305 111 V C -0.693 175.356 176.094 -0.074 0.000 1.043 111 V CA -0.631 61.602 62.300 -0.111 0.000 0.888 111 V CB 2.037 33.808 31.823 -0.087 0.000 0.995 111 V HN 0.972 nan 8.190 nan 0.000 0.429 112 D N 3.225 123.584 120.400 -0.069 0.000 2.350 112 D HA 0.740 5.380 4.640 0.001 0.000 0.238 112 D C -1.001 175.208 176.300 -0.153 0.000 0.989 112 D CA -0.580 53.299 54.000 -0.201 0.000 0.921 112 D CB 2.027 42.656 40.800 -0.285 0.000 1.297 112 D HN 0.267 nan 8.370 nan 0.000 0.490 113 I N 0.521 120.938 120.570 -0.255 0.000 2.466 113 I HA 0.397 4.567 4.170 0.001 0.000 0.289 113 I C -1.478 174.389 176.117 -0.416 0.000 1.026 113 I CA -0.682 60.463 61.300 -0.257 0.000 1.078 113 I CB 1.688 39.555 38.000 -0.220 0.000 1.249 113 I HN 0.496 nan 8.210 nan 0.000 0.429 114 W N 8.613 129.428 121.300 -0.808 0.000 2.538 114 W HA 0.710 5.370 4.660 0.000 0.000 0.322 114 W C -2.164 173.927 176.519 -0.714 0.000 1.028 114 W CA -1.433 55.154 57.345 -1.262 0.000 1.228 114 W CB 1.416 29.830 29.460 -1.744 0.000 1.356 114 W HN 0.359 nan 8.180 nan 0.000 0.452 115 L N 7.239 128.019 121.223 -0.738 0.000 2.307 115 L HA 0.552 4.893 4.340 0.001 0.000 0.284 115 L C -1.182 175.295 176.870 -0.655 0.000 1.023 115 L CA -0.346 54.069 54.840 -0.709 0.000 0.810 115 L CB 1.126 42.832 42.059 -0.588 0.000 1.231 115 L HN 0.559 nan 8.230 nan 0.000 0.423 116 H N 5.144 123.719 119.070 -0.825 0.000 3.128 116 H HA 0.238 4.795 4.556 0.000 0.000 0.336 116 H C -0.618 174.475 175.328 -0.391 0.000 1.026 116 H CA -0.409 55.315 56.048 -0.541 0.000 1.376 116 H CB 1.119 30.444 29.762 -0.728 0.000 1.882 116 H HN 0.775 nan 8.280 nan 0.000 0.479 117 N N 3.315 121.649 118.700 -0.609 0.000 2.714 117 N HA -0.196 4.544 4.740 0.001 0.000 0.252 117 N C 1.181 176.516 175.510 -0.292 0.000 1.014 117 N CA 1.828 54.632 53.050 -0.411 0.000 0.735 117 N CB -1.369 36.868 38.487 -0.415 0.000 0.924 117 N HN 1.068 nan 8.380 nan 0.000 0.540 118 G N -2.567 106.048 108.800 -0.309 0.000 2.205 118 G HA2 -0.360 3.600 3.960 0.001 0.000 0.261 118 G HA3 -0.360 3.600 3.960 0.001 0.000 0.261 118 G C 0.353 175.070 174.900 -0.306 0.000 0.980 118 G CA 0.435 45.367 45.100 -0.280 0.000 0.632 118 G HN 0.621 nan 8.290 nan 0.000 0.533 119 C N 1.400 120.488 119.300 -0.354 0.000 2.347 119 C HA 0.680 5.140 4.460 0.001 0.000 0.353 119 C C 0.794 175.507 174.990 -0.463 0.000 1.273 119 C CA -0.669 58.134 59.018 -0.358 0.000 1.861 119 C CB 0.157 27.686 27.740 -0.352 0.000 2.420 119 C HN 0.408 nan 8.230 nan 0.000 0.542 120 L N 4.191 125.193 121.223 -0.368 0.000 2.262 120 L HA 0.402 4.742 4.340 0.001 0.000 0.288 120 L C 0.284 176.980 176.870 -0.291 0.000 1.035 120 L CA 0.008 54.627 54.840 -0.367 0.000 0.820 120 L CB 0.478 42.362 42.059 -0.292 0.000 1.204 120 L HN 0.606 nan 8.230 nan 0.000 0.424 121 K N 5.380 125.598 120.400 -0.305 0.000 2.281 121 K HA 0.527 4.847 4.320 0.001 0.000 0.272 121 K C -0.931 175.599 176.600 -0.117 0.000 1.048 121 K CA -0.410 55.787 56.287 -0.150 0.000 0.898 121 K CB 0.687 33.176 32.500 -0.019 0.000 1.128 121 K HN 0.530 nan 8.250 nan 0.000 0.460 122 I N 3.345 123.868 120.570 -0.077 0.000 2.354 122 I HA 0.166 4.336 4.170 0.001 0.000 0.286 122 I C -0.593 175.522 176.117 -0.004 0.000 1.007 122 I CA -0.559 60.712 61.300 -0.049 0.000 1.167 122 I CB 1.882 39.858 38.000 -0.041 0.000 1.320 122 I HN 0.460 nan 8.210 nan 0.000 0.458 123 S N 8.152 123.858 115.700 0.010 0.000 2.498 123 S HA 0.505 4.975 4.470 0.001 0.000 0.317 123 S C -2.298 172.324 174.600 0.037 0.000 1.090 123 S CA -1.206 57.016 58.200 0.037 0.000 1.089 123 S CB 1.646 64.887 63.200 0.068 0.000 0.997 123 S HN 0.403 nan 8.310 nan 0.000 0.470 124 P HA 0.410 nan 4.420 nan 0.000 0.289 124 P C -0.593 176.750 177.300 0.072 0.000 1.299 124 P CA -0.446 62.675 63.100 0.035 0.000 0.766 124 P CB 0.726 32.448 31.700 0.037 0.000 1.226 125 S N -1.971 113.786 115.700 0.096 0.000 2.615 125 S HA 0.640 5.110 4.470 0.001 0.000 0.269 125 S C -0.954 173.766 174.600 0.200 0.000 1.161 125 S CA -0.880 57.420 58.200 0.167 0.000 0.817 125 S CB 1.645 64.988 63.200 0.238 0.000 1.131 125 S HN 0.463 nan 8.310 nan 0.000 0.467 126 R N 0.651 121.285 120.500 0.223 0.000 2.294 126 R HA 0.391 4.731 4.340 0.001 0.000 0.319 126 R C -0.616 175.868 176.300 0.307 0.000 0.984 126 R CA -0.325 55.907 56.100 0.219 0.000 0.861 126 R CB 0.299 30.677 30.300 0.131 0.000 1.104 126 R HN 0.936 nan 8.270 nan 0.000 0.451 127 H N 4.749 123.928 119.070 0.182 0.000 3.198 127 H HA 0.075 4.632 4.556 0.001 0.000 0.255 127 H C 0.668 175.924 175.328 -0.119 0.000 1.729 127 H CA -0.322 55.724 56.048 -0.003 0.000 1.495 127 H CB 0.728 30.566 29.762 0.126 0.000 1.807 127 H HN 0.500 nan 8.280 nan 0.000 0.554 128 V N 3.823 123.698 119.914 -0.065 0.000 2.591 128 V HA 0.009 4.130 4.120 0.001 0.000 0.249 128 V C 0.492 176.457 176.094 -0.214 0.000 1.053 128 V CA 1.472 63.706 62.300 -0.110 0.000 1.068 128 V CB -0.047 31.747 31.823 -0.048 0.000 0.689 128 V HN 0.543 nan 8.190 nan 0.000 0.462 129 K N -1.451 118.766 120.400 -0.305 0.000 2.433 129 K HA 0.441 4.762 4.320 0.001 0.000 0.252 129 K C 0.697 177.032 176.600 -0.441 0.000 1.015 129 K CA -0.710 55.386 56.287 -0.318 0.000 0.860 129 K CB 2.017 34.371 32.500 -0.244 0.000 1.359 129 K HN -0.025 nan 8.250 nan 0.000 0.452 130 L N 0.844 121.866 121.223 -0.336 0.000 2.021 130 L HA -0.221 4.120 4.340 0.001 0.000 0.215 130 L C 0.900 177.598 176.870 -0.286 0.000 1.074 130 L CA 1.765 56.444 54.840 -0.269 0.000 0.760 130 L CB -0.220 41.741 42.059 -0.163 0.000 0.889 130 L HN 0.602 nan 8.230 nan 0.000 0.433 131 E N -0.819 119.088 120.200 -0.487 0.000 2.869 131 E HA 0.500 4.850 4.350 0.001 0.000 0.207 131 E C -0.412 175.735 176.600 -0.754 0.000 0.986 131 E CA -0.211 55.749 56.400 -0.733 0.000 1.131 131 E CB 0.916 30.224 29.700 -0.653 0.000 1.098 131 E HN 0.359 nan 8.360 nan 0.000 0.459 132 A N 0.931 123.177 122.820 -0.957 0.000 2.572 132 A HA 0.674 4.995 4.320 0.001 0.000 0.295 132 A C -1.881 175.291 177.584 -0.686 0.000 1.072 132 A CA -0.679 50.975 52.037 -0.637 0.000 0.691 132 A CB 1.480 20.322 19.000 -0.264 0.000 1.291 132 A HN 0.198 nan 8.150 nan 0.000 0.404 133 W N 1.143 122.516 121.300 0.121 0.000 2.998 133 W HA 0.487 5.147 4.660 0.001 0.000 0.335 133 W C -1.495 175.086 176.519 0.103 0.000 1.110 133 W CA -0.502 56.923 57.345 0.134 0.000 1.230 133 W CB 2.368 31.905 29.460 0.129 0.000 1.405 133 W HN 0.699 nan 8.180 nan 0.000 0.493 134 D N 0.550 121.108 120.400 0.263 0.000 2.419 134 D HA 0.540 5.180 4.640 0.001 0.000 0.234 134 D C -0.182 176.220 176.300 0.170 0.000 1.014 134 D CA -0.450 53.654 54.000 0.175 0.000 0.919 134 D CB 2.055 42.915 40.800 0.099 0.000 1.366 134 D HN 0.313 nan 8.370 nan 0.000 0.490 135 A N 0.809 123.710 122.820 0.135 0.000 2.483 135 A HA 0.479 4.800 4.320 0.001 0.000 0.238 135 A C 0.489 178.130 177.584 0.095 0.000 1.070 135 A CA -0.037 52.070 52.037 0.116 0.000 0.770 135 A CB -0.175 18.884 19.000 0.098 0.000 1.008 135 A HN 0.552 nan 8.150 nan 0.000 0.497 136 I N -1.788 118.834 120.570 0.087 0.000 3.449 136 I HA 0.611 4.782 4.170 0.001 0.000 0.294 136 I C -0.961 175.190 176.117 0.057 0.000 1.163 136 I CA -1.179 60.163 61.300 0.070 0.000 1.010 136 I CB 1.358 39.401 38.000 0.072 0.000 1.307 136 I HN 0.332 nan 8.210 nan 0.000 0.518 137 D N 1.851 122.279 120.400 0.047 0.000 2.280 137 D HA 0.452 5.093 4.640 0.001 0.000 0.236 137 D C 0.410 176.731 176.300 0.035 0.000 1.082 137 D CA 0.482 54.505 54.000 0.039 0.000 0.834 137 D CB 1.637 42.457 40.800 0.033 0.000 1.100 137 D HN 0.987 nan 8.370 nan 0.000 0.486 138 A N 3.185 126.026 122.820 0.035 0.000 2.822 138 A HA -0.201 4.120 4.320 0.001 0.000 0.287 138 A C 0.567 178.168 177.584 0.028 0.000 1.479 138 A CA 0.520 52.574 52.037 0.029 0.000 0.779 138 A CB -1.315 17.700 19.000 0.024 0.000 1.022 138 A HN 0.524 nan 8.150 nan 0.000 0.532 139 D N 0.155 120.574 120.400 0.032 0.000 2.501 139 D HA 0.148 4.788 4.640 0.001 0.000 0.224 139 D C -0.267 176.049 176.300 0.027 0.000 1.202 139 D CA -0.141 53.877 54.000 0.030 0.000 0.829 139 D CB 0.189 41.010 40.800 0.035 0.000 1.023 139 D HN 0.567 nan 8.370 nan 0.000 0.499 140 D N 0.303 120.718 120.400 0.026 0.000 2.399 140 D HA 0.056 4.696 4.640 0.001 0.000 0.241 140 D C 0.327 176.630 176.300 0.006 0.000 1.133 140 D CA 0.120 54.132 54.000 0.020 0.000 0.890 140 D CB 1.788 42.602 40.800 0.023 0.000 1.201 140 D HN -0.180 nan 8.370 nan 0.000 0.432 141 V N 3.315 123.228 119.914 -0.002 0.000 2.370 141 V HA 0.221 4.342 4.120 0.001 0.000 0.279 141 V C 0.070 176.139 176.094 -0.042 0.000 1.029 141 V CA -0.722 61.568 62.300 -0.016 0.000 0.870 141 V CB 1.194 33.011 31.823 -0.010 0.000 0.984 141 V HN 0.313 nan 8.190 nan 0.000 0.451 142 I N 6.959 127.499 120.570 -0.050 0.000 2.330 142 I HA 0.523 4.694 4.170 0.001 0.000 0.289 142 I C -0.020 176.044 176.117 -0.088 0.000 1.001 142 I CA -0.003 61.251 61.300 -0.076 0.000 1.193 142 I CB 1.092 39.053 38.000 -0.064 0.000 1.345 142 I HN 0.467 nan 8.210 nan 0.000 0.461 143 L N 4.431 125.583 121.223 -0.119 0.000 2.177 143 L HA 0.742 5.082 4.340 0.001 0.000 0.255 143 L C 0.212 176.988 176.870 -0.157 0.000 1.065 143 L CA -0.596 54.171 54.840 -0.121 0.000 0.982 143 L CB 2.036 44.026 42.059 -0.115 0.000 1.559 143 L HN 0.690 nan 8.230 nan 0.000 0.492 144 S N -1.597 114.011 115.700 -0.154 0.000 2.672 144 S HA 0.420 4.890 4.470 0.001 0.000 0.271 144 S C -0.015 174.482 174.600 -0.172 0.000 1.171 144 S CA -0.796 57.296 58.200 -0.180 0.000 0.817 144 S CB 0.823 63.932 63.200 -0.152 0.000 1.150 144 S HN 0.489 nan 8.310 nan 0.000 0.478 145 L N 1.095 122.206 121.223 -0.186 0.000 2.551 145 L HA 0.044 4.384 4.340 0.001 0.000 0.228 145 L C 1.160 177.969 176.870 -0.101 0.000 1.153 145 L CA 0.617 55.366 54.840 -0.153 0.000 0.851 145 L CB -0.701 41.263 42.059 -0.159 0.000 0.959 145 L HN 0.654 nan 8.230 nan 0.000 0.451 146 D N 0.211 120.552 120.400 -0.097 0.000 2.178 146 D HA -0.096 4.545 4.640 0.001 0.000 0.201 146 D C 0.670 176.929 176.300 -0.067 0.000 0.980 146 D CA 0.760 54.716 54.000 -0.074 0.000 0.842 146 D CB -0.285 40.472 40.800 -0.070 0.000 0.948 146 D HN 0.402 nan 8.370 nan 0.000 0.472 147 N N 0.386 119.039 118.700 -0.079 0.000 2.518 147 N HA 0.138 4.878 4.740 0.001 0.000 0.266 147 N C 0.091 175.562 175.510 -0.065 0.000 1.196 147 N CA -0.205 52.802 53.050 -0.071 0.000 0.947 147 N CB 0.926 39.364 38.487 -0.081 0.000 1.098 147 N HN -0.051 nan 8.380 nan 0.000 0.450 148 S N 1.725 117.393 115.700 -0.053 0.000 2.593 148 S HA 0.194 4.664 4.470 0.001 0.000 0.269 148 S C -1.698 172.870 174.600 -0.053 0.000 1.334 148 S CA -1.082 57.090 58.200 -0.047 0.000 1.015 148 S CB 1.180 64.357 63.200 -0.038 0.000 0.912 148 S HN 0.334 nan 8.310 nan 0.000 0.541 149 P HA -0.176 nan 4.420 nan 0.000 0.217 149 P C 1.504 178.771 177.300 -0.055 0.000 1.151 149 P CA 1.617 64.686 63.100 -0.052 0.000 0.849 149 P CB 0.016 31.692 31.700 -0.040 0.000 0.787 150 E N 0.600 120.774 120.200 -0.044 0.000 2.038 150 E HA -0.238 4.112 4.350 0.001 0.000 0.195 150 E C 1.851 178.424 176.600 -0.044 0.000 1.000 150 E CA 1.786 58.162 56.400 -0.040 0.000 0.803 150 E CB -0.821 28.860 29.700 -0.031 0.000 0.750 150 E HN 0.268 nan 8.360 nan 0.000 0.448 151 E N -0.213 119.959 120.200 -0.046 0.000 2.110 151 E HA -0.134 4.216 4.350 0.001 0.000 0.193 151 E C 2.282 178.845 176.600 -0.060 0.000 0.988 151 E CA 1.261 57.632 56.400 -0.048 0.000 0.804 151 E CB -0.190 29.481 29.700 -0.049 0.000 0.745 151 E HN 0.383 nan 8.360 nan 0.000 0.458 152 I N 0.809 121.334 120.570 -0.075 0.000 2.226 152 I HA -0.199 3.972 4.170 0.001 0.000 0.245 152 I C 2.557 178.613 176.117 -0.100 0.000 1.100 152 I CA 1.204 62.447 61.300 -0.095 0.000 1.374 152 I CB -0.564 37.369 38.000 -0.112 0.000 1.057 152 I HN 0.171 nan 8.210 nan 0.000 0.413 153 G N 0.545 109.288 108.800 -0.095 0.000 2.440 153 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 153 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 153 G C 1.871 176.731 174.900 -0.067 0.000 1.154 153 G CA 0.870 45.909 45.100 -0.103 0.000 0.767 153 G HN 0.497 nan 8.290 nan 0.000 0.552 154 A N 0.811 123.605 122.820 -0.043 0.000 1.908 154 A HA 0.135 4.456 4.320 0.001 0.000 0.218 154 A C 2.699 180.276 177.584 -0.010 0.000 1.181 154 A CA 2.150 54.175 52.037 -0.020 0.000 0.627 154 A CB -1.010 17.979 19.000 -0.019 0.000 0.818 154 A HN 0.548 nan 8.150 nan 0.000 0.445 155 G N -0.531 108.253 108.800 -0.027 0.000 2.421 155 G HA2 -0.036 3.925 3.960 0.001 0.000 0.217 155 G HA3 -0.036 3.925 3.960 0.001 0.000 0.217 155 G C 1.522 176.429 174.900 0.012 0.000 1.143 155 G CA 0.875 45.965 45.100 -0.017 0.000 0.784 155 G HN 0.426 nan 8.290 nan 0.000 0.541 156 L N -0.014 121.203 121.223 -0.010 0.000 2.017 156 L HA -0.033 4.307 4.340 0.001 0.000 0.208 156 L C 2.920 179.958 176.870 0.280 0.000 1.073 156 L CA 1.273 56.150 54.840 0.063 0.000 0.745 156 L CB -0.250 41.638 42.059 -0.285 0.000 0.894 156 L HN 0.115 nan 8.230 nan 0.000 0.432 157 K N -0.321 120.170 120.400 0.152 0.000 2.097 157 K HA -0.185 4.135 4.320 0.001 0.000 0.205 157 K C 2.051 178.722 176.600 0.119 0.000 1.050 157 K CA 1.073 57.467 56.287 0.179 0.000 0.938 157 K CB -0.267 32.291 32.500 0.097 0.000 0.718 157 K HN 0.089 nan 8.250 nan 0.000 0.442 158 L N 1.199 122.469 121.223 0.079 0.000 2.017 158 L HA -0.133 4.207 4.340 0.001 0.000 0.208 158 L C 2.204 179.107 176.870 0.056 0.000 1.073 158 L CA 1.850 56.722 54.840 0.052 0.000 0.745 158 L CB -0.691 41.386 42.059 0.030 0.000 0.894 158 L HN 0.101 nan 8.230 nan 0.000 0.432 159 A N -0.663 122.201 122.820 0.074 0.000 1.902 159 A HA -0.195 4.126 4.320 0.001 0.000 0.217 159 A C 2.250 179.852 177.584 0.031 0.000 1.181 159 A CA 1.805 53.877 52.037 0.058 0.000 0.623 159 A CB -1.055 17.989 19.000 0.074 0.000 0.818 159 A HN 0.511 nan 8.150 nan 0.000 0.443 160 L N 0.995 122.237 121.223 0.032 0.000 2.042 160 L HA -0.173 4.167 4.340 0.001 0.000 0.210 160 L C 2.654 179.514 176.870 -0.016 0.000 1.076 160 L CA 2.859 57.650 54.840 -0.081 0.000 0.749 160 L CB -0.691 41.283 42.059 -0.142 0.000 0.893 160 L HN 0.499 nan 8.230 nan 0.000 0.432 161 S N -0.878 114.836 115.700 0.024 0.000 2.442 161 S HA -0.194 4.277 4.470 0.001 0.000 0.236 161 S C 2.004 176.622 174.600 0.029 0.000 1.007 161 S CA 1.021 59.238 58.200 0.029 0.000 0.965 161 S CB -0.630 62.591 63.200 0.035 0.000 0.773 161 S HN 0.621 nan 8.310 nan 0.000 0.504 162 R N -0.375 120.141 120.500 0.028 0.000 2.297 162 R HA 0.281 4.622 4.340 0.001 0.000 0.197 162 R C 0.260 176.584 176.300 0.040 0.000 0.943 162 R CA -0.066 56.054 56.100 0.033 0.000 1.038 162 R CB -0.330 29.989 30.300 0.032 0.000 0.957 162 R HN 0.363 nan 8.270 nan 0.000 0.484 163 C N 1.558 120.878 119.300 0.034 0.000 2.657 163 C HA 0.291 4.751 4.460 0.001 0.000 0.404 163 C C 0.743 175.783 174.990 0.082 0.000 1.291 163 C CA -0.313 58.739 59.018 0.058 0.000 2.218 163 C CB 0.230 27.989 27.740 0.031 0.000 2.687 163 C HN 0.376 nan 8.230 nan 0.000 0.634 164 R N 0.000 120.571 120.500 0.118 0.000 2.786 164 R HA 0.000 4.340 4.340 0.001 0.000 0.208 164 R CA 0.000 56.170 56.100 0.117 0.000 0.921 164 R CB 0.000 30.354 30.300 0.090 0.000 0.687 164 R HN 0.000 nan 8.270 nan 0.000 0.535